ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36976862

Analogs

36976864

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.98	-40.36	3	4	1	59	223.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.72	-7.25	2	4	0	54	222.288	3	↓ MOL2 SDF SMILES Flexibase

36976864

Analogs

36976862

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.98	-41.55	3	4	1	59	223.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.62	-8.68	2	4	0	54	222.288	3	↓ MOL2 SDF SMILES Flexibase

36976878

Analogs

37819807
37819808
40521348
30214792
30214788

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	3.89	-43.38	3	4	1	59	288.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.63	-6.83	2	4	0	54	287.157	3	↓ MOL2 SDF SMILES Flexibase

36976880

Analogs

37819807
37819808
40521348
30214792
30214788

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	3.89	-45.22	3	4	1	59	288.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.53	-8.6	2	4	0	54	287.157	3	↓ MOL2 SDF SMILES Flexibase

37282658

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	3.86	-54.28	3	7	1	105	254.266	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.61	-11.7	2	7	0	100	253.258	4	↓ MOL2 SDF SMILES Flexibase

37282659

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	3.86	-57.51	3	7	1	105	254.266	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.5	-14.2	2	7	0	100	253.258	4	↓ MOL2 SDF SMILES Flexibase

37282676

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	5.6	-44.06	3	4	1	59	305.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.33	-8.59	2	4	0	54	304.362	6	↓ MOL2 SDF SMILES Flexibase

37282677

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	5.59	-45.6	3	4	1	59	305.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.23	-10.35	2	4	0	54	304.362	6	↓ MOL2 SDF SMILES Flexibase

37282702

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	4.36	-42.94	3	4	1	59	335.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.1	-6.61	2	4	0	54	334.157	3	↓ MOL2 SDF SMILES Flexibase

37282703

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	4.36	-44.84	3	4	1	59	335.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4	-8.28	2	4	0	54	334.157	3	↓ MOL2 SDF SMILES Flexibase

37282798

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	4.68	-48.29	3	6	1	85	281.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4.42	-9.92	2	6	0	81	280.324	5	↓ MOL2 SDF SMILES Flexibase

37282799

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	4.68	-49.08	3	6	1	85	281.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	4.32	-10.82	2	6	0	81	280.324	5	↓ MOL2 SDF SMILES Flexibase

37282884

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	3.95	-49.56	3	6	1	85	267.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	3.7	-10.32	2	6	0	81	266.297	5	↓ MOL2 SDF SMILES Flexibase

37282885

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	3.95	-51.48	3	6	1	85	267.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	3.6	-11.84	2	6	0	81	266.297	5	↓ MOL2 SDF SMILES Flexibase

37282910

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.21	-42.91	3	4	1	59	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.95	-8.4	2	4	0	54	268.382	5	↓ MOL2 SDF SMILES Flexibase

37282911

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.21	-44.2	3	4	1	59	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.85	-10.29	2	4	0	54	268.382	5	↓ MOL2 SDF SMILES Flexibase

37492102

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	3.78	-43.42	3	4	1	59	243.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3.52	-6.88	2	4	0	54	242.706	3	↓ MOL2 SDF SMILES Flexibase

37492103

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	3.78	-45.28	3	4	1	59	243.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3.41	-8.64	2	4	0	54	242.706	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129215
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 129215 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129215&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "129215"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results